3-[(9S,12S)-5-Benzyl-9-Isopropyl-4,7,10-Trioxo-2-Oxa-5,8,11-Triazabicyclo[12.2.2]Octadeca-1(16),14,17-Trien-12-Yl]-2,2-Difluoro-3-Oxopropanamide

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Properties Simple | Detailed

Formula C27H30F2N4O6
IUPAC Name 3-[(9s,12s)-5-benzyl-9-isopropyl-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-12-yl]-2,2-difluoro-3-oxo-propanamide
Molecular Mass 544.547 g·mol−1
Heat of Formation -1264.3 ± 16.7 kJ·mol−1
Dipole Moment 7.95 ± 1.08 D
Volume 629.36 Å 3
Surface Area 478.44 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy -0.71 ± eV
Point Group Symmetry C1
Synonyms
  • 2,2-difluoro-3-[(3s,6s)-6-isopropyl-5,8,11-trioxo-10-(phenylmethyl)-13-oxa-4,7,10-triazabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-3-yl]-3-oxo-propanamide
  • 2,2-difluoro-3-[(3s,6s)-6-isopropyl-5,8,11-trioxo-10-(phenylmethyl)-13-oxa-4,7,10-triazabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-3-yl]-3-oxopropanamide
  • 2,2-difluoro-3-oxo-3-[(3s,6s)-5,8,11-trioxo-10-(phenylmethyl)-6-propan-2-yl-13-oxa-4,7,10-triazabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-3-yl]propanamide
  • 2-oxa-5,8,11-triazabicyclo(12.2.2)octadeca-14,16,17-triene-12-propanamide, alpha,alpha-difluoro-9-(1-methylethyl)-beta,4,7,10-tetraoxo-n-(phenylmethyl)-, (9s-(9r*,12r*))-
  • 3-[(3s,6s)-10-(benzyl)-6-isopropyl-5,8,11-triketo-13-oxa-4,7,10-triazabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-3-yl]-2,2-difluoro-3-keto-propionamide
  • alpha,alpha-difluoro-9-(1-methylethyl)-beta,4,7,10-tetraoxo-n-(phenylmethyl)-2-oxa-5,8,11-tetrabicyclo(12.2.2)octadeca-14,16,17-triene-12-propanamide
  • mdl 104168
CAS Number(s)
  • 158268-42-9
InChIKey MVKGTDBRRUDJAK-REWPJTCUSA-N
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